5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide

C14H21BrN2O3S — CID 114364238

IUPAC5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)N(C)C2CCOCC2)c1Br
InChIInChI=1S/C14H21BrN2O3S/c1-10-7-11(9-16)8-13(14(10)15)21(18,19)17(2)12-3-5-20-6-4-12/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyDTIWOTPVKBEOHU-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.02
Rot. Bonds4

About 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide

5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 114364238) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID114364238
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)N(C)C2CCOCC2)c1Br
InChIInChI=1S/C14H21BrN2O3S/c1-10-7-11(9-16)8-13(14(10)15)21(18,19)17(2)12-3-5-20-6-4-12/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyDTIWOTPVKBEOHU-UHFFFAOYSA-N
XLogP2.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-bromo-N,3-dimethyl-N-phenylbenzenesulfonamide
CID 114363791
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 114364538
5-(aminomethyl)-2-bromo-N-ethyl-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114364129
4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 60822991
N-[3-(aminomethyl)-5-bromophenyl]-N-methyloxan-4-amine
CID 102813550
2-(aminomethyl)-N-methyl-N-(oxan-4-yl)pyridine-3-sulfonamide
CID 106593986
[4-bromo-3-(4-ethylpiperidin-1-yl)sulfonyl-5-methylphenyl]methanamine
CID 114364518
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
5-methyl-4-[methyl(oxan-4-yl)sulfamoyl]furan-2-carboxylic acid
CID 62803631
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744473
5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084552
4-fluoro-N,2,6-trimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 107326757

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide (CID 114364238) is 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide is Cc1cc(CN)cc(S(=O)(=O)N(C)C2CCOCC2)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is DTIWOTPVKBEOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10-7-11(9-16)8-13(14(10)15)21(18,19)17(2)12-3-5-20-6-4-12/h7-8,12H,3-6,9,16H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 114364238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).